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Computational Materials Science, ISSN 0927-0256, 02/2020, Volume 172, Issue C, p. 109299
Diffusion dynamics of adsorbate particles confined on a surface strongly depends on the adsorbate surface coverage. Our molecular dynamics simulation reveals... 
Surface coverage | Molecular dynamics | Adsorbate | Lateral diffusivity | Lennard-Jones potential | lateral diffusivity | MATERIALS SCIENCE | surface coverage | molecular dynamics | adsorbate
Journal Article
Sensors and Actuators: B. Chemical, ISSN 0925-4005, 02/2020, Volume 304, p. 127394
In this study, multi-layered fluorinated hexagonal boron nitride nano-sheets (F-BN) coated gold-nanoparticles (AuNPs/glass) SERS-active substrate is presented.... 
Boron nitride nanosheets | Stability | Fluorination | SERS | R6G adsorbate | Spins coating
Journal Article
Journal of Catalysis, ISSN 0021-9517, 01/2020, Volume 381, Issue C, pp. 53 - 62
Degree of rate control predicted using the simple equations here, compared to that from solving the full microkinetic model. The degree of rate control (DRC)... 
Adsorbate | Kinetics | Mechanism | Catalyst-bound intermediate | Rate-controlling species
Journal Article
Journal of Environmental Engineering, ISSN 0733-9372, 01/2020, Volume 146, Issue 1, p. 4019097
AbstractIn drinking water treatment, it is difficult to predict the remaining service life of a partially spent granular activated carbon bed when contaminants... 
Technical Papers | Grain size | Water treatment | Drinking water | Service life | Particle size | Computer simulation | Adsorbates | Theoretical analysis | Surface diffusion | Odors | Contaminants | Activated carbon | Flow velocity | Taste | Ultrasonic testing | Odor compounds
Journal Article
Science of the Total Environment, ISSN 0048-9697, 12/2019, Volume 696, p. 134087
Organochlorine waste from papermaking has polluted soils worldwide, and the addition of biochar will improve polluted soils in a variety of scenarios. A field... 
Extractable organic halogens | Adsorbable organic halogens | Biochar | Saline-alkali soil | Paper-making waste
Journal Article
Chemical Engineering Journal, ISSN 1385-8947, 12/2019, Volume 378, p. 122214
Isotherms for adsorption of gases on non-porous substrates have been recorded which cross the ordinate axis at the bulk coexistence pressure, at low... 
Adsorption | Coexistence pressure | Adsorbate structure | Monte Carlo simulation | NITROGEN ADSORPTION | GRAPHITE SURFACE | MODEL | PORES | ENGINEERING, CHEMICAL | RECONCILIATION | HEAT | ENGINEERING, ENVIRONMENTAL | COMPUTER-SIMULATION | WETTING TRANSITIONS | MONTE-CARLO-SIMULATION | FREE-ENERGY
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2019, Volume 21, Issue 45, pp. 25158 - 25174
We have studied the adsorption and coadsorption properties of one or more X = Ar, N2, O2, and NO adsorbates on cationic silver clusters Ag11–13+, whose sizes... 
Chemisorption | Adsorbates | Molecular orbitals | Metal clusters | Augmented reality | Substrates | Organic chemistry | Silver | Adsorption | Mathematical analysis | Dipole moments | Charge transfer | Mass spectra
Journal Article
Journal Article
by Lata, S and Vikas
SAR and QSAR in Environmental Research, ISSN 1062-936X, 12/2019, Volume 30, Issue 12, pp. 847 - 863
Graphene oxide is most often chosen as an alternative to graphene in the applications of carbon-based nanomaterials where adsorption is the primary process.... 
quantum-mechanical methods | adsorption | Modelling | nanomaterials | LSER | Polarizability | Adsorbates | Nanomaterials | Electron spin | Aliphatic compounds | Free energy | Solvation | Adsorption | Aromatic compounds | Graphene | Quantum mechanics | Computer applications | Predictions | Models | Mathematical models | Nanotechnology | Organic compounds
Journal Article
NATURE COMMUNICATIONS, ISSN 2041-1723, 10/2019, Volume 10, Issue 1, pp. 1 - 7
Nanoparticles offer unique properties as photocatalysts with large surface areas. Under irradiation with light, the associated near-fields can induce, enhance,... 
GOLD | ELECTRON | OPTICAL NEAR-FIELDS | PARTICLES | SPHERES | MULTIDISCIPLINARY SCIENCES | LIGHT-SCATTERING | Nanoparticles | Monte Carlo method | Ethanol | Photoionization | Computer simulation | Ionization | Adsorbates | Near fields | Irradiation | Electrostatic properties | Silica | Silicon dioxide
Journal Article
NPJ COMPUTATIONAL MATERIALS, ISSN 2057-3960, 10/2019, Volume 5, Issue 1, pp. 1 - 8
The diverse coordination environments on the surfaces of discrete, three-dimensional (3D) nanoclusters contribute significantly to their unique catalytic... 
HYDROGEN | NANOPARTICLES | GOLD CLUSTERS | FORMIC-ACID DECOMPOSITION | MATERIALS SCIENCE, MULTIDISCIPLINARY | SIZE | CHEMISTRY, PHYSICAL | TOTAL-ENERGY CALCULATIONS | ELECTRONIC-STRUCTURE | Potential energy | Automation | Catalysts | Surface chemistry | Adsorbates | Image reconstruction | Algorithms | Adsorption | Energy | Computer applications | Parallel processing | Clusters | Diffusion
Journal Article
Nature Communications, ISSN 2041-1723, 12/2019, Volume 10, Issue 1, pp. 1 - 6
Molecular reactivity is determined by the energy levels and spatial extent of the frontier orbitals. Orbital tomography based on angle-resolved photoelectron... 
Energy levels | Catalysts | Electron diffraction | Hydrogen evolution | Adsorbates | Cobalt | Photoelectron spectroscopy | Substrates | Low energy electron diffraction | Domains | Electron states | Silver | Electronic structure | Spatial distribution | Adsorption | Tomography | Ligands | Photoelectrons | Electrons
Journal Article
Tribology Letters, ISSN 1023-8883, 12/2019, Volume 67, Issue 4, pp. 1 - 9
Journal Article
Fuel, ISSN 0016-2361, 12/2019, Volume 257, p. 116090
With the effective control of traditional pollutants from coal combustion such as SO , NO and soot, coal-fired organic pollutants have attracted increasing... 
Combined adsorption | Pore hierarchy | Hierarchical storage | Molecular dynamic | ENGINEERING, CHEMICAL | VOCS | ENERGY & FUELS | PERFORMANCE | Computer simulation | Toluene | Soot | Coke | Pollution control | Adsorbates | Molecular dynamics | Structural hierarchy | Sulfur dioxide | Pore size | Adsorption | Benzene | Coal | Volatile organic compounds--VOCs | Porosity | Pollutants | Pollutant removal | Organic compounds
Journal Article
Applied Biological Chemistry, ISSN 2468-0834, 12/2019, Volume 62, Issue 1, pp. 1 - 12
Biosorption is an effective way of extracting heavy metal ions from aqueous solutions of various compositions. The brown algae, Cystoseria indica, when treated... 
Chemistry | Brown algae | Biosorption | Applied Microbiology | Biological Techniques | Cadmium nickel extraction | Bioorganic Chemistry | Cadmium | Metal concentrations | Algae | Adsorbates | Sodium chloride | pH effects | Equilibrium | Heavy metals | Adsorbents |